7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

C19H32O4 — CID 158544330

IUPAC7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=C)CCCCOCCOCCOCCCCC(=O)C=C
InChIInChI=1S/C19H32O4/c1-4-18(3)10-6-8-12-21-14-16-23-17-15-22-13-9-7-11-19(20)5-2/h4-5H,1-3,6-17H2
InChIKeyZZOZTTRYEANPAI-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.87
Rot. Bonds18

About 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (PubChem CID 158544330) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
PubChem CID158544330
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=C)CCCCOCCOCCOCCCCC(=O)C=C
InChIInChI=1S/C19H32O4/c1-4-18(3)10-6-8-12-21-14-16-23-17-15-22-13-9-7-11-19(20)5-2/h4-5H,1-3,6-17H2
InChIKeyZZOZTTRYEANPAI-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 58402340
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hept-1-en-3-one
CID 157509172
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]heptan-3-one
CID 158671294
6-Methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454995
2-Methyl-7-[2-[2-(6-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454996
7-[2-[2-(3-Oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 158818420

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The IUPAC name of 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (CID 158544330) is 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is C=CC(=C)CCCCOCCOCCOCCCCC(=O)C=C.
What is the InChIKey of 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The InChIKey is ZZOZTTRYEANPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-18(3)10-6-8-12-21-14-16-23-17-15-22-13-9-7-11-19(20)5-2/h4-5H,1-3,6-17H2.
What are the key properties of 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one has a molecular weight of 324.46 g/mol, XLogP of 3.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(5-methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 158544330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).